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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 07:47:01 UTC

Update Date

2022-11-30 19:26:33 UTC

HMDB ID

HMDB0116296

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(i-20:0/a-13:0)

Description

CDP-DG(i-20:0/a-13:0) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol (CDP-DG). CDP-diacylglycerol is an important branchpoint intermediate in eukaryotic phospholipid biosynthesis and could be a key regulatory molecule in phospholipid metabolism. It is a glycerophospholipid in which a cytidine diphosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. CDP-DG(i-20:0/a-13:0), in particular, consists of one chain of isoeicosanoic acid at the C-1 position and one chain of anteisotridecanoic acid at the C-2 position. Cytidine diphosphate diacylglycerols are rarely noticed in analyses of lipid compositions of tissues, as they are present is such small amounts (perhaps only 0.05% or so of the total phospholipids).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

CDP-DG(i-20:0/a-13:0)
  Mrv1652309161722382D          

 66 67  0  0  1  0            999 V2000
   17.4451   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5226   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8306   -6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7371   -5.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0550   -5.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1058   -5.8608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8357   -7.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1017   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -4.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6976   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1119   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9903   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -4.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -5.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

HMDB0116296
     RDKit          3D
CDP-DG(i-20:0/a-13:0)
148149  0  0  0  0  0  0  0  0999 V2000
   -6.7435    0.2200    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    0.5274   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210    0.7226   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409    1.8833   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743    1.0649   -3.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -0.0320   -3.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    0.2306   -5.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    1.4679   -5.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.8572   -6.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.8004   -6.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.4888   -5.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.6698   -5.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    1.2184   -4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.9615   -4.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.0546   -2.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    0.6434   -1.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3793   -0.7502   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.6569   -2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -3.0177   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -3.4588   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -4.0115   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -5.2166   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -4.6463   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -5.4645   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -6.2323   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -7.4021   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -8.1379    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -7.2515    1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -7.9286    3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -8.2271    3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -6.9279    4.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -7.0700    5.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -7.8486    4.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -7.2421    3.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942   -5.8037    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -5.2402    2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -3.7911    2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -3.3412    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -3.5644    3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    1.5901   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    2.8470   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    3.7958    0.5378 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4058    3.3184    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    5.3600    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    3.6619    1.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    4.3977    0.4267 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4556    3.3383    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    4.9810   -1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    5.6307    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    6.2003    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    7.2777    2.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3055    7.9080    3.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    9.0935    4.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2935   10.0256    4.9856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   11.3265    4.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   12.2849    5.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   11.9243    6.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   12.8747    7.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   10.6013    6.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    9.6975    5.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    8.4628    5.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    9.6114    2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    9.8806    2.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    8.3347    2.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1184    8.2197    0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7893   -0.0904    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6994    1.1371    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093   -0.5619    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.3313   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    1.4354   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7130   -0.1941   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8878    1.4053   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792    2.6012   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4680    2.3628   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    2.0283   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3022    1.1967   -4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736   -0.9545   -3.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.2127   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    0.2248   -6.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -0.6506   -5.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.3966   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    2.3311   -4.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    2.8078   -6.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    1.9530   -7.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.2081   -7.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.1371   -7.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.0119   -4.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -0.2483   -6.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    2.4833   -4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.0851   -5.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    0.5258   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -0.8350   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.1113   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -4.3718   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -3.6257   -4.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -5.4354   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -6.0580   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -4.0114   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -3.8089   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -4.8113   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -6.1933   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -6.6041    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -5.5369    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -8.1933   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -7.2161   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -9.0620    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -8.4102    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -6.2857    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -7.1105    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -8.9069    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -7.2996    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -8.9198    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -8.7389    4.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -6.3332    3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -6.2874    4.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -6.0783    5.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -7.6205    6.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -7.7548    5.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -8.8999    4.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -7.2450    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -7.8439    3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -5.2023    3.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -5.7706    4.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657   -5.8570    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -5.2861    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -3.1972    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657   -2.2512    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -3.6503    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -3.9130    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -3.1523    4.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7255   -2.7793    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352   -4.5111    3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.6634   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.1443    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    5.8504    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    5.4035   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    5.4515    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    6.6977    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    6.8412    3.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    8.8263    4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   11.6688    4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   13.3339    5.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   12.5772    8.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   13.8462    7.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468   10.4318    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    9.6251    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    8.3826    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    7.6817    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 16 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 60 61  2  0
 53 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 51  1  0
 60 54  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  0
  6 78  1  0
  7 79  1  0
  7 80  1  0
  8 81  1  0
  8 82  1  0
  9 83  1  0
  9 84  1  0
 10 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 12 89  1  0
 12 90  1  0
 16 91  1  6
 17 92  1  0
 17 93  1  0
 21 94  1  0
 21 95  1  0
 22 96  1  0
 22 97  1  0
 23 98  1  0
 23 99  1  0
 24100  1  0
 24101  1  0
 25102  1  0
 25103  1  0
 26104  1  0
 26105  1  0
 27106  1  0
 27107  1  0
 28108  1  0
 28109  1  0
 29110  1  0
 29111  1  0
 30112  1  0
 30113  1  0
 31114  1  0
 31115  1  0
 32116  1  0
 32117  1  0
 33118  1  0
 33119  1  0
 34120  1  0
 34121  1  0
 35122  1  0
 35123  1  0
 36124  1  0
 36125  1  0
 37126  1  0
 38127  1  0
 38128  1  0
 38129  1  0
 39130  1  0
 39131  1  0
 39132  1  0
 40133  1  0
 40134  1  0
 44135  1  0
 48136  1  0
 50137  1  0
 50138  1  0
 51139  1  1
 53140  1  1
 55141  1  0
 56142  1  0
 58143  1  0
 58144  1  0
 62145  1  0
 63146  1  0
 64147  1  6
 65148  1  0
M  END

CDP-DG(i-20:0/a-13:0)
  Mrv1652309161722382D          

 66 67  0  0  1  0            999 V2000
   17.4451   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5226   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8306   -6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7371   -5.8702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0550   -5.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1058   -5.8608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8357   -7.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1017   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6975   -4.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9830   -4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6976   -2.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1119   -4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468   -3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9903   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5620   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -4.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -4.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0193   -6.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5910   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7344   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0203   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920   -5.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -5.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  1  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 23  1  1  0  0  0
 21 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0116296

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H83N3O15P2/c1-5-36(4)27-23-19-16-17-21-25-29-41(50)61-37(32-58-40(49)28-24-20-15-13-11-9-7-6-8-10-12-14-18-22-26-35(2)3)33-59-64(54,55)63-65(56,57)60-34-38-42(51)43(52)44(62-38)48-31-30-39(46)47-45(48)53/h30-31,35-38,42-44,51-52H,5-29,32-34H2,1-4H3,(H,54,55)(H,56,57)(H2,46,47,53)/t36?,37-,38-,42+,43?,44-/m1/s1

> <INCHI_KEY>
SBJCPDYVUFWCOZ-CYKRCTKZSA-N

> <FORMULA>
C45H83N3O15P2

> <MOLECULAR_WEIGHT>
968.113

> <EXACT_MASS>
967.529942981

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
106.18494148761991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(10-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
9.686219306333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
244.70670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(10-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116296
     RDKit          3D
CDP-DG(i-20:0/a-13:0)
148149  0  0  0  0  0  0  0  0999 V2000
   -6.7435    0.2200    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    0.5274   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210    0.7226   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409    1.8833   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743    1.0649   -3.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -0.0320   -3.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    0.2306   -5.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    1.4679   -5.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.8572   -6.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.8004   -6.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.4888   -5.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.6698   -5.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    1.2184   -4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.9615   -4.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.0546   -2.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    0.6434   -1.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3793   -0.7502   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.6569   -2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -3.0177   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -3.4588   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -4.0115   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -5.2166   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -4.6463   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -5.4645   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -6.2323   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -7.4021   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -8.1379    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -7.2515    1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -7.9286    3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -8.2271    3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -6.9279    4.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -7.0700    5.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -7.8486    4.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -7.2421    3.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942   -5.8037    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -5.2402    2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -3.7911    2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -3.3412    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -3.5644    3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    1.5901   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    2.8470   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    3.7958    0.5378 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4058    3.3184    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    5.3600    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    3.6619    1.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    4.3977    0.4267 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4556    3.3383    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    4.9810   -1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    5.6307    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    6.2003    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    7.2777    2.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3055    7.9080    3.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    9.0935    4.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2935   10.0256    4.9856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   11.3265    4.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   12.2849    5.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   11.9243    6.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   12.8747    7.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   10.6013    6.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    9.6975    5.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    8.4628    5.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    9.6114    2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    9.8806    2.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    8.3347    2.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1184    8.2197    0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7893   -0.0904    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6994    1.1371    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093   -0.5619    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.3313   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    1.4354   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7130   -0.1941   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8878    1.4053   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792    2.6012   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4680    2.3628   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    2.0283   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3022    1.1967   -4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736   -0.9545   -3.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.2127   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    0.2248   -6.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -0.6506   -5.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.3966   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    2.3311   -4.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    2.8078   -6.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    1.9530   -7.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.2081   -7.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.1371   -7.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.0119   -4.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -0.2483   -6.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    2.4833   -4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.0851   -5.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    0.5258   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -0.8350   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.1113   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -4.3718   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -3.6257   -4.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -5.4354   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -6.0580   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -4.0114   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -3.8089   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -4.8113   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -6.1933   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -6.6041    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -5.5369    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -8.1933   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -7.2161   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -9.0620    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -8.4102    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -6.2857    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -7.1105    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -8.9069    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -7.2996    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -8.9198    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51139  1  1
 53140  1  1
 55141  1  0
 56142  1  0
 58143  1  0
 58144  1  0
 62145  1  0
 63146  1  0
 64147  1  6
 65148  1  0
M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(i-20:0/a-13:0)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  C   UNK     0      32.564  -7.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.770  -8.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.976  -7.496   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.358  -8.532   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.181  -8.532   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.370 -10.604   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      32.332 -10.683   0.000  0.00  0.00           H+0
HETATM    8  P   UNK     0      36.357  -7.853   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      36.357  -9.962   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.832  -8.477   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.357  -5.947   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      40.830  -7.798   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      40.830  -9.907   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      43.305  -8.422   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      40.830  -5.892   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      46.963 -12.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.084 -12.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.776 -10.958   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      48.636  -9.722   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      44.997 -10.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      50.093 -14.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      46.952 -14.112   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      44.990  -9.400   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      53.036  -6.313   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      53.036  -7.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.702  -5.543   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      51.702  -8.624   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      50.368  -6.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.368  -7.853   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      51.702  -4.003   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      54.342  -8.403   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.847  -7.762   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.847  -6.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.514  -8.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.181  -7.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.848  -8.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.515  -7.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.182  -8.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.849  -7.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.516  -8.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.183  -7.762   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.850  -8.533   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.517  -7.762   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.184  -8.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.851  -7.762   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.518  -8.533   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.185  -7.762   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.852  -8.533   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.519  -7.762   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.185  -8.533   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.852  -7.762   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.852  -9.302   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.036 -11.374   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      28.036 -12.814   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      26.703 -10.603   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.370 -11.374   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.037 -10.603   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.704 -11.374   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.038 -10.603   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.705 -11.374   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.705  -9.834   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.372 -10.605   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   32                                                       
CONECT    6    2   53                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12   23                                                       
CONECT   15   12                                                            
CONECT   16   17   22   20                                                  
CONECT   17   16   18   21                                                  
CONECT   18   19   17   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16   23                                                  
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   14   20                                                       
CONECT   24   25   26                                                       
CONECT   25   24   27   31                                                  
CONECT   26   24   28   30                                                  
CONECT   27   18   25   29                                                  
CONECT   28   26   29                                                       
CONECT   29   27   28                                                       
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32    5   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    6   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

COMPND    HMDB0116296
HETATM    1  C1  UNL     1      -6.744   0.220   0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.071   0.527  -1.030  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.121   0.723  -2.107  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.041   1.883  -1.693  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.474   1.065  -3.433  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.569  -0.032  -3.860  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.871   0.231  -5.191  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.051   1.468  -5.077  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.279   1.857  -6.289  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.282   0.800  -6.715  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.299   0.489  -5.608  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.520   1.670  -5.135  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.408   1.218  -4.054  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.621   0.962  -4.224  1.00  0.00           O  
HETATM   15  O2  UNL     1      -0.059   1.055  -2.738  1.00  0.00           O  
HETATM   16  C14 UNL     1       0.770   0.643  -1.690  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.379  -0.750  -1.257  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.562  -1.657  -2.350  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.333  -3.018  -2.176  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.046  -3.459  -1.063  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.527  -4.011  -3.276  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.223  -5.217  -2.567  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.487  -4.646  -2.043  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.502  -5.464  -1.374  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.154  -6.232  -0.160  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.263  -7.402  -0.370  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.937  -8.138   0.943  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.121  -7.252   1.838  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.801  -7.929   3.156  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.028  -8.227   3.993  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.695  -6.928   4.345  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.903  -7.070   5.200  1.00  0.00           C  
HETATM   33  C29 UNL     1       5.042  -7.849   4.635  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.560  -7.242   3.342  1.00  0.00           C  
HETATM   35  C31 UNL     1       5.994  -5.804   3.569  1.00  0.00           C  
HETATM   36  C32 UNL     1       6.504  -5.240   2.265  1.00  0.00           C  
HETATM   37  C33 UNL     1       6.922  -3.791   2.392  1.00  0.00           C  
HETATM   38  C34 UNL     1       7.419  -3.341   1.017  1.00  0.00           C  
HETATM   39  C35 UNL     1       7.995  -3.564   3.409  1.00  0.00           C  
HETATM   40  C36 UNL     1       0.799   1.590  -0.515  1.00  0.00           C  
HETATM   41  O5  UNL     1       1.265   2.847  -0.887  1.00  0.00           O  
HETATM   42  P1  UNL     1       1.276   3.796   0.538  1.00  0.00           P  
HETATM   43  O6  UNL     1       2.406   3.318   1.454  1.00  0.00           O  
HETATM   44  O7  UNL     1       1.662   5.360   0.089  1.00  0.00           O  
HETATM   45  O8  UNL     1      -0.212   3.662   1.319  1.00  0.00           O  
HETATM   46  P2  UNL     1      -1.438   4.398   0.427  1.00  0.00           P  
HETATM   47  O9  UNL     1      -2.456   3.338   0.021  1.00  0.00           O  
HETATM   48  O10 UNL     1      -0.769   4.981  -1.011  1.00  0.00           O  
HETATM   49  O11 UNL     1      -2.187   5.631   1.310  1.00  0.00           O  
HETATM   50  C37 UNL     1      -1.336   6.200   2.234  1.00  0.00           C  
HETATM   51  C38 UNL     1      -2.101   7.278   2.977  1.00  0.00           C  
HETATM   52  O12 UNL     1      -1.305   7.908   3.928  1.00  0.00           O  
HETATM   53  C39 UNL     1      -2.000   9.094   4.151  1.00  0.00           C  
HETATM   54  N1  UNL     1      -1.293  10.026   4.986  1.00  0.00           N  
HETATM   55  C40 UNL     1      -1.632  11.326   4.906  1.00  0.00           C  
HETATM   56  C41 UNL     1      -0.981  12.285   5.691  1.00  0.00           C  
HETATM   57  C42 UNL     1       0.017  11.924   6.560  1.00  0.00           C  
HETATM   58  N2  UNL     1       0.704  12.875   7.378  1.00  0.00           N  
HETATM   59  N3  UNL     1       0.332  10.601   6.613  1.00  0.00           N  
HETATM   60  C43 UNL     1      -0.315   9.698   5.843  1.00  0.00           C  
HETATM   61  O13 UNL     1       0.000   8.463   5.916  1.00  0.00           O  
HETATM   62  C44 UNL     1      -2.128   9.611   2.716  1.00  0.00           C  
HETATM   63  O14 UNL     1      -0.855   9.881   2.241  1.00  0.00           O  
HETATM   64  C45 UNL     1      -2.618   8.335   2.030  1.00  0.00           C  
HETATM   65  O15 UNL     1      -2.118   8.220   0.756  1.00  0.00           O  
HETATM   66  H1  UNL     1      -7.789  -0.090   0.112  1.00  0.00           H  
HETATM   67  H2  UNL     1      -6.699   1.137   0.951  1.00  0.00           H  
HETATM   68  H3  UNL     1      -6.209  -0.562   0.845  1.00  0.00           H  
HETATM   69  H4  UNL     1      -5.408  -0.331  -1.224  1.00  0.00           H  
HETATM   70  H5  UNL     1      -5.472   1.435  -0.898  1.00  0.00           H  
HETATM   71  H6  UNL     1      -7.713  -0.194  -2.231  1.00  0.00           H  
HETATM   72  H7  UNL     1      -8.888   1.405  -1.144  1.00  0.00           H  
HETATM   73  H8  UNL     1      -7.479   2.601  -1.071  1.00  0.00           H  
HETATM   74  H9  UNL     1      -8.468   2.363  -2.596  1.00  0.00           H  
HETATM   75  H10 UNL     1      -5.919   2.028  -3.271  1.00  0.00           H  
HETATM   76  H11 UNL     1      -7.302   1.197  -4.175  1.00  0.00           H  
HETATM   77  H12 UNL     1      -6.174  -0.954  -3.971  1.00  0.00           H  
HETATM   78  H13 UNL     1      -4.781  -0.213  -3.074  1.00  0.00           H  
HETATM   79  H14 UNL     1      -5.592   0.225  -6.025  1.00  0.00           H  
HETATM   80  H15 UNL     1      -4.196  -0.651  -5.361  1.00  0.00           H  
HETATM   81  H16 UNL     1      -3.436   1.397  -4.157  1.00  0.00           H  
HETATM   82  H17 UNL     1      -4.752   2.331  -4.865  1.00  0.00           H  
HETATM   83  H18 UNL     1      -2.752   2.808  -6.208  1.00  0.00           H  
HETATM   84  H19 UNL     1      -4.008   1.953  -7.130  1.00  0.00           H  
HETATM   85  H20 UNL     1      -1.706   1.208  -7.560  1.00  0.00           H  
HETATM   86  H21 UNL     1      -2.757  -0.137  -7.032  1.00  0.00           H  
HETATM   87  H22 UNL     1      -1.770  -0.012  -4.749  1.00  0.00           H  
HETATM   88  H23 UNL     1      -0.574  -0.248  -6.042  1.00  0.00           H  
HETATM   89  H24 UNL     1      -1.171   2.483  -4.727  1.00  0.00           H  
HETATM   90  H25 UNL     1       0.102   2.085  -5.959  1.00  0.00           H  
HETATM   91  H26 UNL     1       1.832   0.526  -2.105  1.00  0.00           H  
HETATM   92  H27 UNL     1      -0.650  -0.835  -0.907  1.00  0.00           H  
HETATM   93  H28 UNL     1       1.042  -1.111  -0.420  1.00  0.00           H  
HETATM   94  H29 UNL     1      -0.388  -4.372  -3.729  1.00  0.00           H  
HETATM   95  H30 UNL     1       1.236  -3.626  -4.028  1.00  0.00           H  
HETATM   96  H31 UNL     1       0.540  -5.435  -1.710  1.00  0.00           H  
HETATM   97  H32 UNL     1       1.342  -6.058  -3.218  1.00  0.00           H  
HETATM   98  H33 UNL     1       2.967  -4.011  -2.866  1.00  0.00           H  
HETATM   99  H34 UNL     1       2.179  -3.809  -1.316  1.00  0.00           H  
HETATM  100  H35 UNL     1       4.418  -4.811  -1.142  1.00  0.00           H  
HETATM  101  H36 UNL     1       3.921  -6.193  -2.146  1.00  0.00           H  
HETATM  102  H37 UNL     1       4.094  -6.604   0.365  1.00  0.00           H  
HETATM  103  H38 UNL     1       2.711  -5.537   0.630  1.00  0.00           H  
HETATM  104  H39 UNL     1       2.783  -8.193  -1.009  1.00  0.00           H  
HETATM  105  H40 UNL     1       1.305  -7.216  -0.832  1.00  0.00           H  
HETATM  106  H41 UNL     1       1.389  -9.062   0.623  1.00  0.00           H  
HETATM  107  H42 UNL     1       2.901  -8.410   1.429  1.00  0.00           H  
HETATM  108  H43 UNL     1       1.594  -6.286   1.961  1.00  0.00           H  
HETATM  109  H44 UNL     1       0.129  -7.110   1.310  1.00  0.00           H  
HETATM  110  H45 UNL     1       0.292  -8.907   2.977  1.00  0.00           H  
HETATM  111  H46 UNL     1       0.130  -7.300   3.751  1.00  0.00           H  
HETATM  112  H47 UNL     1       2.740  -8.920   3.497  1.00  0.00           H  
HETATM  113  H48 UNL     1       1.673  -8.739   4.899  1.00  0.00           H  
HETATM  114  H49 UNL     1       2.924  -6.333   3.430  1.00  0.00           H  
HETATM  115  H50 UNL     1       1.973  -6.287   4.915  1.00  0.00           H  
HETATM  116  H51 UNL     1       4.280  -6.078   5.573  1.00  0.00           H  
HETATM  117  H52 UNL     1       3.587  -7.621   6.134  1.00  0.00           H  
HETATM  118  H53 UNL     1       5.891  -7.755   5.365  1.00  0.00           H  
HETATM  119  H54 UNL     1       4.789  -8.900   4.491  1.00  0.00           H  
HETATM  120  H55 UNL     1       4.809  -7.245   2.548  1.00  0.00           H  
HETATM  121  H56 UNL     1       6.438  -7.844   3.030  1.00  0.00           H  
HETATM  122  H57 UNL     1       5.111  -5.202   3.883  1.00  0.00           H  
HETATM  123  H58 UNL     1       6.785  -5.771   4.343  1.00  0.00           H  
HETATM  124  H59 UNL     1       7.366  -5.857   1.879  1.00  0.00           H  
HETATM  125  H60 UNL     1       5.732  -5.286   1.476  1.00  0.00           H  
HETATM  126  H61 UNL     1       6.019  -3.197   2.667  1.00  0.00           H  
HETATM  127  H62 UNL     1       7.266  -2.251   0.931  1.00  0.00           H  
HETATM  128  H63 UNL     1       8.475  -3.650   0.902  1.00  0.00           H  
HETATM  129  H64 UNL     1       6.863  -3.913   0.218  1.00  0.00           H  
HETATM  130  H65 UNL     1       7.563  -3.152   4.357  1.00  0.00           H  
HETATM  131  H66 UNL     1       8.726  -2.779   3.075  1.00  0.00           H  
HETATM  132  H67 UNL     1       8.535  -4.511   3.599  1.00  0.00           H  
HETATM  133  H68 UNL     1      -0.249   1.663  -0.123  1.00  0.00           H  
HETATM  134  H69 UNL     1       1.422   1.144   0.287  1.00  0.00           H  
HETATM  135  H70 UNL     1       2.088   5.850   0.847  1.00  0.00           H  
HETATM  136  H71 UNL     1      -1.454   5.403  -1.607  1.00  0.00           H  
HETATM  137  H72 UNL     1      -0.907   5.452   2.922  1.00  0.00           H  
HETATM  138  H73 UNL     1      -0.514   6.698   1.694  1.00  0.00           H  
HETATM  139  H74 UNL     1      -2.959   6.841   3.543  1.00  0.00           H  
HETATM  140  H75 UNL     1      -3.010   8.826   4.505  1.00  0.00           H  
HETATM  141  H76 UNL     1      -2.408  11.669   4.240  1.00  0.00           H  
HETATM  142  H77 UNL     1      -1.252  13.334   5.627  1.00  0.00           H  
HETATM  143  H78 UNL     1       1.020  12.577   8.331  1.00  0.00           H  
HETATM  144  H79 UNL     1       0.913  13.846   7.095  1.00  0.00           H  
HETATM  145  H80 UNL     1      -2.847  10.432   2.626  1.00  0.00           H  
HETATM  146  H81 UNL     1      -0.727   9.625   1.293  1.00  0.00           H  
HETATM  147  H82 UNL     1      -3.731   8.383   2.080  1.00  0.00           H  
HETATM  148  H83 UNL     1      -2.720   7.682   0.186  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4    5   71
CONECT    4   72   73   74
CONECT    5    6   75   76
CONECT    6    7   77   78
CONECT    7    8   79   80
CONECT    8    9   81   82
CONECT    9   10   83   84
CONECT   10   11   85   86
CONECT   11   12   87   88
CONECT   12   13   89   90
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   40   91
CONECT   17   18   92   93
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   94   95
CONECT   22   23   96   97
CONECT   23   24   98   99
CONECT   24   25  100  101
CONECT   25   26  102  103
CONECT   26   27  104  105
CONECT   27   28  106  107
CONECT   28   29  108  109
CONECT   29   30  110  111
CONECT   30   31  112  113
CONECT   31   32  114  115
CONECT   32   33  116  117
CONECT   33   34  118  119
CONECT   34   35  120  121
CONECT   35   36  122  123
CONECT   36   37  124  125
CONECT   37   38   39  126
CONECT   38  127  128  129
CONECT   39  130  131  132
CONECT   40   41  133  134
CONECT   41   42
CONECT   42   43   43   44   45
CONECT   44  135
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  136
CONECT   49   50
CONECT   50   51  137  138
CONECT   51   52   64  139
CONECT   52   53
CONECT   53   54   62  140
CONECT   54   55   60
CONECT   55   56   56  141
CONECT   56   57  142
CONECT   57   58   59   59
CONECT   58  143  144
CONECT   59   60
CONECT   60   61   61
CONECT   62   63   64  145
CONECT   63  146
CONECT   64   65  147
CONECT   65  148
END

HMDB0116296
     RDKit          3D
CDP-DG(i-20:0/a-13:0)
148149  0  0  0  0  0  0  0  0999 V2000
   -6.7435    0.2200    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    0.5274   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210    0.7226   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0409    1.8833   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743    1.0649   -3.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -0.0320   -3.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711    0.2306   -5.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    1.4679   -5.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.8572   -6.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.8004   -6.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.4888   -5.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.6698   -5.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    1.2184   -4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.9615   -4.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.0546   -2.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    0.6434   -1.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3793   -0.7502   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.6569   -2.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -3.0177   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -3.4588   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -4.0115   -3.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -5.2166   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -4.6463   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -5.4645   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -6.2323   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -7.4021   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -8.1379    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -7.2515    1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -7.9286    3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -8.2271    3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -6.9279    4.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -7.0700    5.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -7.8486    4.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -7.2421    3.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942   -5.8037    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -5.2402    2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -3.7911    2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -3.3412    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -3.5644    3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    1.5901   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    2.8470   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    3.7958    0.5378 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4058    3.3184    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    5.3600    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    3.6619    1.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    4.3977    0.4267 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4556    3.3383    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    4.9810   -1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    5.6307    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    6.2003    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    7.2777    2.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3055    7.9080    3.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    9.0935    4.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2935   10.0256    4.9856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   11.3265    4.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   12.2849    5.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   11.9243    6.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   12.8747    7.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   10.6013    6.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    9.6975    5.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    8.4628    5.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    9.6114    2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    9.8806    2.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    8.3347    2.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1184    8.2197    0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7893   -0.0904    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6994    1.1371    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2093   -0.5619    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.3313   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    1.4354   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7130   -0.1941   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8878    1.4053   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792    2.6012   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4680    2.3628   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    2.0283   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3022    1.1967   -4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736   -0.9545   -3.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -0.2127   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    0.2248   -6.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -0.6506   -5.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.3966   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    2.3311   -4.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    2.8078   -6.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    1.9530   -7.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.2081   -7.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.1371   -7.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.0119   -4.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -0.2483   -6.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    2.4833   -4.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.0851   -5.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    0.5258   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -0.8350   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.1113   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -4.3718   -3.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -3.6257   -4.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -5.4354   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -6.0580   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -4.0114   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -3.8089   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -4.8113   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -6.1933   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -6.6041    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -5.5369    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -8.1933   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -7.2161   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -9.0620    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -8.4102    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -6.2857    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -7.1105    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -8.9069    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -7.2996    3.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -8.9198    3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -8.7389    4.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -6.3332    3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -6.2874    4.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -6.0783    5.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -7.6205    6.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -7.7548    5.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -8.8999    4.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -7.2450    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -7.8439    3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -5.2023    3.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -5.7706    4.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657   -5.8570    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -5.2861    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -3.1972    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657   -2.2512    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -3.6503    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -3.9130    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -3.1523    4.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7255   -2.7793    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352   -4.5111    3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.6634   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.1443    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    5.8504    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    5.4035   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    5.4515    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    6.6977    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    6.8412    3.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    8.8263    4.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   11.6688    4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   13.3339    5.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   12.5772    8.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   13.8462    7.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468   10.4318    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    9.6251    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309    8.3826    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    7.6817    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 21  1  0
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 22 23  1  0
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 24 25  1  0
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 26 27  1  0
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 29 30  1  0
 30 31  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 16 40  1  0
 40 41  1  0
 41 42  1  0
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 42 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
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 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 60 61  2  0
 53 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
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  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  4 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  0
  6 78  1  0
  7 79  1  0
  7 80  1  0
  8 81  1  0
  8 82  1  0
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 50138  1  0
 51139  1  1
 53140  1  1
 55141  1  0
 56142  1  0
 58143  1  0
 58144  1  0
 62145  1  0
 63146  1  0
 64147  1  6
 65148  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-isoeicosanoyl-2-anteisotridecanoyl-sn-glycero-3-CDP	SMPDB, HMDB
1-isoeicosanoyl-2-anteisotridecanoyl-sn-glycero-3-cytidine-5'-diphosphate	SMPDB, HMDB
CDP-DG(i-20:0/a-13:0)	SMPDB
CDP-DG(33:0)	SMPDB, HMDB
CDP-diacylglycerol(i-20:0/a-13:0)	SMPDB, HMDB
CDP-diacylglycerol(33:0)	SMPDB, HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(10-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinate	Generator, HMDB

Chemical Formula

C₄₅H₈₃N₃O₁₅P₂

Average Molecular Weight

968.113

Monoisotopic Molecular Weight

967.529942981

IUPAC Name

{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(10-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

Traditional Name

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-[(10-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C45H83N3O15P2/c1-5-36(4)27-23-19-16-17-21-25-29-41(50)61-37(32-58-40(49)28-24-20-15-13-11-9-7-6-8-10-12-14-18-22-26-35(2)3)33-59-64(54,55)63-65(56,57)60-34-38-42(51)43(52)44(62-38)48-31-30-39(46)47-45(48)53/h30-31,35-38,42-44,51-52H,5-29,32-34H2,1-4H3,(H,54,55)(H,56,57)(H2,46,47,53)/t36?,37-,38-,42+,43?,44-/m1/s1

InChI Key

SBJCPDYVUFWCOZ-CYKRCTKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cdp-diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

CDP-glycerols

Direct Parent

CDP-diacylglycerols

Alternative Parents

Substituents

Cdp-diacylglycerol
Pyrimidine ribonucleoside diphosphate
Diacyl-glycerol-3-pyrophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Fatty acid ester
Monoalkyl phosphate
Hydroxypyrimidine
Dicarboxylic acid or derivatives
Fatty acyl
Alkyl phosphate
Hydropyrimidine
Pyrimidine
Phosphoric acid ester
Monosaccharide
Organic phosphoric acid derivative
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organopnictogen compound
Organic oxide
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/i-20:0/a-13:0) (PathBank: SMP0043574)
Cardiolipin Biosynthesis CL(a-13:0/a-13:0/i-20:0/a-13:0) (PathBank: SMP0043896)
Cardiolipin Biosynthesis CL(a-13:0/a-15:0/i-20:0/a-13:0) (PathBank: SMP0044218)
Cardiolipin Biosynthesis CL(a-13:0/a-17:0/i-20:0/a-13:0) (PathBank: SMP0044540)
Cardiolipin Biosynthesis CL(a-13:0/a-21:0/i-20:0/a-13:0) (PathBank: SMP0044864)
Cardiolipin Biosynthesis CL(a-13:0/a-25:0/i-20:0/a-13:0) (PathBank: SMP0045187)
Cardiolipin Biosynthesis CL(a-13:0/i-12:0/i-20:0/a-13:0) (PathBank: SMP0045509)
Cardiolipin Biosynthesis CL(a-13:0/i-13:0/i-20:0/a-13:0) (PathBank: SMP0045828)
Cardiolipin Biosynthesis CL(a-13:0/i-14:0/i-20:0/a-13:0) (PathBank: SMP0046151)
Cardiolipin Biosynthesis CL(a-13:0/i-15:0/i-20:0/a-13:0) (PathBank: SMP0046475)
Cardiolipin Biosynthesis CL(a-13:0/i-16:0/i-20:0/a-13:0) (PathBank: SMP0046797)
Cardiolipin Biosynthesis CL(a-13:0/i-17:0/i-20:0/a-13:0) (PathBank: SMP0047121)
Cardiolipin Biosynthesis CL(a-13:0/i-18:0/i-20:0/a-13:0) (PathBank: SMP0047442)
Cardiolipin Biosynthesis CL(a-13:0/i-19:0/i-20:0/a-13:0) (PathBank: SMP0047765)
Cardiolipin Biosynthesis CL(a-13:0/i-20:0/i-20:0/a-13:0) (PathBank: SMP0048085)
Cardiolipin Biosynthesis CL(a-13:0/i-21:0/i-20:0/a-13:0) (PathBank: SMP0048406)
Cardiolipin Biosynthesis CL(a-13:0/i-22:0/i-20:0/a-13:0) (PathBank: SMP0048729)
Cardiolipin Biosynthesis CL(a-13:0/i-24:0/i-20:0/a-13:0) (PathBank: SMP0049052)
Cardiolipin Biosynthesis CL(i-12:0/18:2(9Z,11Z)/i-20:0/a-13:0) (PathBank: SMP0049375)
Cardiolipin Biosynthesis CL(i-12:0/a-13:0/i-20:0/a-13:0) (PathBank: SMP0049697)
Cardiolipin Biosynthesis CL(i-12:0/a-15:0/i-20:0/a-13:0) (PathBank: SMP0050021)
Cardiolipin Biosynthesis CL(i-12:0/a-17:0/i-20:0/a-13:0) (PathBank: SMP0050343)
Cardiolipin Biosynthesis CL(i-12:0/a-21:0/i-20:0/a-13:0) (PathBank: SMP0050666)
Cardiolipin Biosynthesis CL(i-12:0/a-25:0/i-20:0/a-13:0) (PathBank: SMP0050990)
Cardiolipin Biosynthesis CL(i-12:0/i-12:0/i-20:0/a-13:0) (PathBank: SMP0051315)
Cardiolipin Biosynthesis CL(i-12:0/i-13:0/i-20:0/a-13:0) (PathBank: SMP0051639)
Cardiolipin Biosynthesis CL(i-12:0/i-14:0/i-20:0/a-13:0) (PathBank: SMP0051962)
Cardiolipin Biosynthesis CL(i-12:0/i-15:0/i-20:0/a-13:0) (PathBank: SMP0052284)
Cardiolipin Biosynthesis CL(i-12:0/i-16:0/i-20:0/a-13:0) (PathBank: SMP0052606)
Cardiolipin Biosynthesis CL(i-12:0/i-17:0/i-20:0/a-13:0) (PathBank: SMP0052930)
Cardiolipin Biosynthesis CL(i-12:0/i-18:0/i-20:0/a-13:0) (PathBank: SMP0053253)
Cardiolipin Biosynthesis CL(i-12:0/i-19:0/i-20:0/a-13:0) (PathBank: SMP0053577)
Cardiolipin Biosynthesis CL(i-12:0/i-20:0/i-20:0/a-13:0) (PathBank: SMP0053900)
Cardiolipin Biosynthesis CL(i-12:0/i-21:0/i-20:0/a-13:0) (PathBank: SMP0054224)
Cardiolipin Biosynthesis CL(i-12:0/i-22:0/i-20:0/a-13:0) (PathBank: SMP0054546)
Cardiolipin Biosynthesis CL(i-12:0/i-24:0/i-20:0/a-13:0) (PathBank: SMP0054867)
Cardiolipin Biosynthesis CL(i-13:0/18:2(9Z,11Z)/i-20:0/a-13:0) (PathBank: SMP0055191)
Cardiolipin Biosynthesis CL(i-13:0/a-13:0/i-20:0/a-13:0) (PathBank: SMP0055516)
Cardiolipin Biosynthesis CL(i-13:0/a-15:0/i-20:0/a-13:0) (PathBank: SMP0055839)
Cardiolipin Biosynthesis CL(i-13:0/a-17:0/i-20:0/a-13:0) (PathBank: SMP0056163)
Cardiolipin Biosynthesis CL(i-13:0/a-21:0/i-20:0/a-13:0) (PathBank: SMP0056487)
Cardiolipin Biosynthesis CL(i-13:0/a-25:0/i-20:0/a-13:0) (PathBank: SMP0056814)
Cardiolipin Biosynthesis CL(i-13:0/i-12:0/i-20:0/a-13:0) (PathBank: SMP0057136)
Cardiolipin Biosynthesis CL(i-13:0/i-13:0/i-20:0/a-13:0) (PathBank: SMP0057459)
Cardiolipin Biosynthesis CL(i-13:0/i-14:0/i-20:0/a-13:0) (PathBank: SMP0057792)
Cardiolipin Biosynthesis CL(i-13:0/i-15:0/i-20:0/a-13:0) (PathBank: SMP0058116)
Cardiolipin Biosynthesis CL(i-13:0/i-16:0/i-20:0/a-13:0) (PathBank: SMP0058438)
Cardiolipin Biosynthesis CL(i-13:0/i-17:0/i-20:0/a-13:0) (PathBank: SMP0058761)
Cardiolipin Biosynthesis CL(i-13:0/i-18:0/i-20:0/a-13:0) (PathBank: SMP0059105)
Cardiolipin Biosynthesis CL(i-13:0/i-19:0/i-20:0/a-13:0) (PathBank: SMP0059431)
Cardiolipin Biosynthesis CL(i-13:0/i-20:0/i-20:0/a-13:0) (PathBank: SMP0059766)
Cardiolipin Biosynthesis CL(i-13:0/i-21:0/i-20:0/a-13:0) (PathBank: SMP0060095)
Cardiolipin Biosynthesis CL(i-13:0/i-22:0/i-20:0/a-13:0) (PathBank: SMP0060431)
Cardiolipin Biosynthesis CL(i-13:0/i-24:0/i-20:0/a-13:0) (PathBank: SMP0060759)
Cardiolipin Biosynthesis CL(i-14:0/a-13:0/i-20:0/a-13:0) (PathBank: SMP0061084)
Cardiolipin Biosynthesis CL(i-14:0/a-15:0/i-20:0/a-13:0) (PathBank: SMP0061408)
Cardiolipin Biosynthesis CL(i-14:0/i-12:0/i-20:0/a-13:0) (PathBank: SMP0061899)
Cardiolipin Biosynthesis CL(i-14:0/i-13:0/i-20:0/a-13:0) (PathBank: SMP0062221)
Cardiolipin Biosynthesis CL(i-14:0/i-14:0/i-20:0/a-13:0) (PathBank: SMP0062544)
Cardiolipin Biosynthesis CL(i-14:0/i-15:0/i-20:0/a-13:0) (PathBank: SMP0062875)
Cardiolipin Biosynthesis CL(i-14:0/i-16:0/i-20:0/a-13:0) (PathBank: SMP0063208)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.09	ALOGPS
logP	9.69	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.032	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	263.27 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	244.71 m³·mol⁻¹	ChemAxon
Polarizability	106.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	251.567	30932474
DeepCCS	[M-H]-	249.742	30932474
DeepCCS	[M-2H]-	283.292	30932474
DeepCCS	[M+Na]+	257.173	30932474
AllCCS	[M+H]+	302.6	32859911
AllCCS	[M+H-H2O]+	302.9	32859911
AllCCS	[M+NH4]+	302.2	32859911
AllCCS	[M+Na]+	302.1	32859911
AllCCS	[M-H]-	300.4	32859911
AllCCS	[M+Na-2H]-	307.1	32859911
AllCCS	[M+HCOO]-	314.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 10V, Positive-QTOF	splash10-03di-0910000101-8e20992fd5e4403ac518	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 20V, Positive-QTOF	splash10-03di-1910000000-608d1f4b15cb79fbdc0e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 40V, Positive-QTOF	splash10-03di-3911000000-0e7b526066ff8bcfd980	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 10V, Negative-QTOF	splash10-03di-0954000204-d7c7858a8d1522d53968	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 20V, Negative-QTOF	splash10-03di-6948200301-dd0bb884924ee656cbf1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 40V, Negative-QTOF	splash10-08fr-5902000000-54d8448076c6e8601773	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 10V, Positive-QTOF	splash10-014i-6100020059-d248e1b5660885b39f1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 20V, Positive-QTOF	splash10-0ab9-6000000091-e91ef9a0e74c162650eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 40V, Positive-QTOF	splash10-0udi-1029300000-69798d31df78dbb752a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 10V, Negative-QTOF	splash10-014i-0000000109-59f861101512ac58d672	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 20V, Negative-QTOF	splash10-002f-9121510201-d45db0cb5d5a2e2a843e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-20:0/a-13:0) 40V, Negative-QTOF	splash10-0kyj-6729232202-0c5daa3090c727fbf736	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(a-13:0/18:2(9Z,11Z)/i-20:0/a-13:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-13:0/i-20:0/a-13:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-15:0/i-20:0/a-13:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-17:0/i-20:0/a-13:0)		Not Available
Cardiolipin Biosynthesis CL(a-13:0/a-21:0/i-20:0/a-13:0)		Not Available